[gmx-users] many charges within one atom

Berk Hess gmx3 at hotmail.com
Tue Aug 11 12:52:55 CEST 2009

> From: Rolf.Isele at rwth-aachen.de
> To: gmx-users at gromacs.org
> Date: Tue, 11 Aug 2009 12:14:12 +0200
> Subject: [gmx-users] many charges within one atom
> Hi everybody,
> I'm trying to run simulations with a charge distribution within one single atom. Is there a way to create a molecule, in which every atom has a charge distribution - more charge points at one atom.

You can construct charges at fixed sites using virtual sites,
or have them moving around (polarizable) by using shells attached to a spring.
Both methods are described in the manual.

> Is it possible to run a simulation in a polarizable electric continuum in stead of simulating the molecules of  the solvent?

I don't see how you can easily make a polarizable contiuum.
If it is possible at all, a very complex electrostatics solver will be required.


> Regards, Rolf
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